DSD-PBEP86: In search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Sebastian Kozuch, Jan M.L. Martin

Research output: Contribution to journalArticlepeer-review

297 Scopus citations

Abstract

Spin-component scaled double hybrids including dispersion correction were optimized for many exchange and correlation functionals. Even DSD-LDA performs surprisingly well. DSD-PBEP86 emerged as a very accurate and robust method, approaching the accuracy of composite ab initio methods at a fraction of their computational cost.

Original languageEnglish
Pages (from-to)20104-20107
Number of pages4
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number45
DOIs
StatePublished - 7 Dec 2011
Externally publishedYes

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